PFRMAT TS TARGET TR488 AUTHOR 4008-1775-0004 METHOD The SAM-T08 hand predictions use methods similar to SAM_T06 in CASP7. METHOD METHOD We start with a fully automated method (implemented as the SAM-T08-server): METHOD METHOD Use the SAM-T2K, SAM-T04, and SAM-T06 methods for finding homologs METHOD of the target and aligning them. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. These neural nets have been newly trained METHOD for CASP8 with an improved training protocol. The neural nets for METHOD the 3 different multiple sequence alignments are independently METHOD trained, so combining them should offer improved performance. METHOD METHOD We currently use 15 local-structure alphabets: METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) METHOD STR4 an attempt at an alphabet like STR2, but not requiring DSSP. METHOD This alphabet may be trying to make some irrelevant METHOD distinctions as well. METHOD ALPHA an discretization of the alpha torsion angle: METHOD CA(i-i), CA(i), CA(i+1), CA(i+2) METHOD BYS a discretization of Ramachandran plots, due to Bystroff METHOD PB de Brevern's protein blocks METHOD METHOD N_NOTOR METHOD N_NOTOR2 METHOD O_NOTOR METHOD O_NOTOR2 alphabets based on the torsion angle of METHOD backbone hydrogen bonds METHOD METHOD N_SEP METHOD O_SEP alphabets based on the separation of donor and METHOD acceptor for backbone hydrogen bonds METHOD METHOD CB_burial_14_7 a 7-state discretization of the number of C_beta METHOD atoms in a 14 Angstrom radius sphere around the C_beta. METHOD near-backbone-11 an 11-state discretization of the number of METHOD residues (represented by near-backbone points) in a METHOD 9.65 Angstrom radius sphere around the sidechain proxy METHOD spot for the residue. METHOD METHOD DSSP_EHL2 CASP's collapse of the DSSP alphabet METHOD DSSP_EHL2 is not predicted directly by a METHOD neural net, but is computed as a weighted METHOD average of the other backbone alphabet predictions. METHOD METHOD We make 2-track HMMs with each alphabet with the amino-acid track METHOD having a weight of 1 and the local structure track having a weight METHOD of 0.1 (for backbone alphabets) or 0.3 (for burial alphabets). METHOD We use these HMMs to score a template library of about METHOD 14000 (t06), 16000 (t04), or 18000 (t2k) templates. METHOD The template libraries are expanded weekly, but old template HMMs METHOD are not rebuilt. The target HMMs are used to score consensus METHOD sequences for the templates, to get a cheap approximation of METHOD profile-profile scoring, which does not yet work in the SAM package. METHOD METHOD We also used single-track HMMs to score not just the template METHOD library, but a non-redundant copy of the entire PDB. This scoring METHOD is done with real sequences, not consensus sequences. METHOD METHOD All the target HMMs use a new calibration method the provides more METHOD accurate E-values than before, and can be used even with METHOD local-structure alphabets that used to give us trouble (such as METHOD protein blocks). METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence. Later this summer, we METHOD hope to be able to use multi-track template HMMs, but we have not METHOD had time to calibrate such models while keeping the code METHOD compatible with the old libraries, so the template libraries METHOD currently use old calibrations, with somewhat optimistic E-values. METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we still have not taken the time METHOD to optimize them), and the best templates ranked. METHOD METHOD Alignments of the target to the top templates were made using METHOD several different alignment settings on the SAM alignment software. METHOD METHOD Generate fragments (short 9-residue alignments for each position) METHOD using SAM's "fragfinder" program and the 3-track HMM which tested METHOD best for alignment. METHOD METHOD Residue-residue contact predictions are made using mutual METHOD information, pairwise contact potentials, joint entropy, and other METHOD signals combined by a neural net. Two different neural net METHOD methods were used, and the results submitted separately. METHOD METHOD CB-CB constraints were extracted from the alignments and a METHOD combinatorial optimization done to choose a most-believable METHOD subset. METHOD METHOD Then the "undertaker" program (named because it originally METHOD optimized burial) is used to try to combine the alignments and the METHOD fragments into a consistent 3D model. No single alignment or METHOD parent template was used as a frozen core, though in many cases METHOD one had much more influence than the others. The alignment scores METHOD were not used by undertaker, but were used only to pick the set METHOD of alignments and fragments that undertaker would see. METHOD METHOD The cost functions used by undertaker rely heavily on the METHOD alignment constraints, on helix and strand constraints generated METHOD from the secondary-structure predictions, and on the neural-net METHOD predictions of local properties that undertaker can measure. METHOD The residue-residue contact predictions are also given to METHOD undertaker, but have less weight. There are also a number of METHOD built-in cost functions (breaks, clashes, burial, ...) that are METHOD included in the cost function. METHOD METHOD The automatic script runs the undertaker-optimized model through METHOD gromacs (to fix small clashes and breaks) and repacks the METHOD sidechains using Rosetta, but these post-undertaker optimizations METHOD are not included in the server predictions. They can be used in METHOD subsequent re-optimization. METHOD METHOD After the automatic prediction is done, we examine it by hand and try METHOD to fix any flaws that we see. This generally involves rerunning METHOD undertaker with new cost functions, increasing the weights for METHOD features we want to see and decreasing the weights where we think the METHOD optimization has gone overboard. Sometimes we will add new templates METHOD or remove ones that we think are misleading the optimization process. METHOD We often do "polishing" runs, where all the current models are read in METHOD and optimization with undertaker's genetic algorithm is done with high METHOD crossover. METHOD METHOD Some improvements in undertaker include better communication with METHOD SCWRL for initial model building form alignments (now using the METHOD standard protocol that identical residues have fixed rotamers, rather METHOD than being reoptimized by SCWRL), more cost functions based on the METHOD neural net predictions, multiple constraint sets (for easier METHOD weighting of the importance of different constraints), and some new METHOD conformation-change operators (Backrub and BigBackrub). METHOD METHOD We also created model-quality-assessment methods for CASP8, which we METHOD are applying to the server predictions. We do two optimizations from the METHOD top 10 models with two of the MQA methods, and consider these models METHOD as possible alternatives to our natively-generated models. METHOD METHOD The provided model is MULTICOM-CLUSTER_TS5. The SAM-T08-server_TS2 METHOD model was quite similar (GDT 91.8%), but other server models were even METHOD more similar. Since this was a server-only target, I had no previous METHOD prediction work on this target to draw on. METHOD I did the prediction from scratch, and got a very similar model to the METHOD provided one, except for the loop around residue 14. METHOD METHOD The provided model has bad clashes, so I did an optimization run with METHOD undertaker to clean it up. I then copied residues K11-L18 from my METHOD initial model into the cleaned up model and tried optimizing that. METHOD METHOD In addition to the targeted loop, undertaker changed the C-terminus, METHOD trying to pack I93 and L95 tighter, adding a helix which was not METHOD predicted by the neural nets nor part of the provided model. METHOD METHOD Model METHOD 1 TR488.try6-opt3.pdb # < try5-opt3.gromacs0.repack-nonPC < try3-opt3.gromacs0 < chimera-try2-try1 METHOD This was the best scoring with various undertaker cost METHOD functions, with no detected clashes and only tiny chain breaks. METHOD METHOD 2 TR488.try6-opt3.gromacs0.repack-nonPC.pdb # < try5-opt3.gromacs0.repack-nonPC < try3-opt3.gromacs0 < chimera-try2-try1 METHOD This was the best scoring with the rosetta cost function. METHOD It is derived from the first model by doing a quick energy METHOD minimization with gromacs followed by repacking sidechains METHOD (except PRO and CYS) with rosetta. METHOD METHOD 3 TR488.try7-opt3.pdb # < try6-opt3.gromacs0.repack-nonPC < try5-opt3.gromacs0.repack-nonPC < try3-opt3.gromacs0 < chimera-try2-try1 METHOD This is a further optimization of model 2, but did not score METHOD as well as model 1. The failure to improve probably indicates METHOD approximate convergence of the optimization strategy being METHOD used---the local minimum for model 1 is difficult to beat. METHOD METHOD 4 TR488.try4-opt3.pdb # < try3-opt3.gromacs0 < chimera-try2-try1 METHOD This is an earlier optimization that was not selected in METHOD subsequent optimization runs. It has a slightly different C-terminus. METHOD METHOD 5 TR488.try2-opt3.gromacs0.repack-nonPC.pdb # < TR488 METHOD This was optimized directly from the provided model, without METHOD replacing the targeted loop. It has already changed the METHOD C-terminal conformation. REMARK 6 REMARK 6 TR488 model 2 Sat Aug 16 10:54:17 2008 MODEL 2 PARENT N/A ATOM 1 N SER 1 26.000 32.909 38.840 1.00 0.00 ATOM 2 CA SER 1 24.711 32.217 38.971 1.00 0.00 ATOM 3 CB SER 1 23.669 33.176 39.509 1.00 0.00 ATOM 4 OG SER 1 23.417 34.274 38.657 1.00 0.00 ATOM 5 O SER 1 24.692 32.353 36.620 1.00 0.00 ATOM 6 C SER 1 24.212 31.814 37.601 1.00 0.00 ATOM 7 N MET 2 23.224 30.932 37.583 1.00 0.00 ATOM 8 CA MET 2 22.615 30.518 36.313 1.00 0.00 ATOM 9 CB MET 2 21.571 29.431 36.558 1.00 0.00 ATOM 10 CG MET 2 20.983 28.825 35.292 1.00 0.00 ATOM 11 SD MET 2 19.780 27.527 35.634 1.00 0.00 ATOM 12 CE MET 2 20.861 26.186 36.124 1.00 0.00 ATOM 13 O MET 2 21.331 32.566 36.189 1.00 0.00 ATOM 14 C MET 2 21.973 31.716 35.581 1.00 0.00 ATOM 15 N GLU 3 22.333 31.774 34.321 1.00 0.00 ATOM 16 CA GLU 3 21.802 32.742 33.349 1.00 0.00 ATOM 17 CB GLU 3 22.921 33.641 32.821 1.00 0.00 ATOM 18 CG GLU 3 23.581 34.512 33.880 1.00 0.00 ATOM 19 CD GLU 3 22.635 35.562 34.391 1.00 0.00 ATOM 20 OE1 GLU 3 22.007 36.210 33.589 1.00 0.00 ATOM 21 OE2 GLU 3 22.454 35.641 35.584 1.00 0.00 ATOM 22 O GLU 3 21.646 30.938 31.762 1.00 0.00 ATOM 23 C GLU 3 21.134 31.948 32.240 1.00 0.00 ATOM 24 N ILE 4 20.013 32.495 31.799 1.00 0.00 ATOM 25 CA ILE 4 19.284 31.882 30.690 1.00 0.00 ATOM 26 CB ILE 4 17.814 31.760 31.069 1.00 0.00 ATOM 27 CG1 ILE 4 17.666 30.872 32.301 1.00 0.00 ATOM 28 CG2 ILE 4 17.046 31.166 29.900 1.00 0.00 ATOM 29 CD1 ILE 4 16.246 30.950 32.840 1.00 0.00 ATOM 30 O ILE 4 19.371 33.950 29.446 1.00 0.00 ATOM 31 C ILE 4 19.513 32.730 29.438 1.00 0.00 ATOM 32 N LEU 5 19.835 32.019 28.360 1.00 0.00 ATOM 33 CA LEU 5 20.074 32.657 27.059 1.00 0.00 ATOM 34 CB LEU 5 21.561 32.572 26.692 1.00 0.00 ATOM 35 CG LEU 5 21.930 33.160 25.324 1.00 0.00 ATOM 36 CD1 LEU 5 21.768 34.674 25.345 1.00 0.00 ATOM 37 CD2 LEU 5 23.361 32.776 24.975 1.00 0.00 ATOM 38 O LEU 5 19.198 30.783 25.822 1.00 0.00 ATOM 39 C LEU 5 19.206 31.994 25.999 1.00 0.00 ATOM 40 N GLN 6 18.694 32.871 25.168 1.00 0.00 ATOM 41 CA GLN 6 17.945 32.448 23.988 1.00 0.00 ATOM 42 CB GLN 6 16.769 33.393 23.733 1.00 0.00 ATOM 43 CG GLN 6 15.712 33.381 24.825 1.00 0.00 ATOM 44 CD GLN 6 14.595 34.372 24.560 1.00 0.00 ATOM 45 OE1 GLN 6 14.547 35.008 23.504 1.00 0.00 ATOM 46 NE2 GLN 6 13.690 34.513 25.522 1.00 0.00 ATOM 47 O GLN 6 19.614 33.348 22.497 1.00 0.00 ATOM 48 C GLN 6 18.866 32.407 22.779 1.00 0.00 ATOM 49 N VAL 7 18.918 31.226 22.191 1.00 0.00 ATOM 50 CA VAL 7 19.809 30.966 21.051 1.00 0.00 ATOM 51 CB VAL 7 20.903 29.944 21.412 1.00 0.00 ATOM 52 CG1 VAL 7 21.876 29.774 20.253 1.00 0.00 ATOM 53 CG2 VAL 7 21.644 30.375 22.668 1.00 0.00 ATOM 54 O VAL 7 18.272 29.451 19.994 1.00 0.00 ATOM 55 C VAL 7 18.960 30.462 19.892 1.00 0.00 ATOM 56 N ALA 8 19.029 31.231 18.811 1.00 0.00 ATOM 57 CA ALA 8 18.330 30.887 17.571 1.00 0.00 ATOM 58 CB ALA 8 17.728 32.105 16.889 1.00 0.00 ATOM 59 O ALA 8 20.391 30.889 16.372 1.00 0.00 ATOM 60 C ALA 8 19.352 30.297 16.622 1.00 0.00 ATOM 61 N LEU 9 18.954 29.156 16.094 1.00 0.00 ATOM 62 CA LEU 9 19.816 28.456 15.156 1.00 0.00 ATOM 63 CB LEU 9 20.288 27.168 15.828 1.00 0.00 ATOM 64 CG LEU 9 21.177 27.332 17.058 1.00 0.00 ATOM 65 CD1 LEU 9 20.347 27.222 18.328 1.00 0.00 ATOM 66 CD2 LEU 9 22.329 26.324 17.060 1.00 0.00 ATOM 67 O LEU 9 17.867 27.830 13.886 1.00 0.00 ATOM 68 C LEU 9 19.037 28.222 13.866 1.00 0.00 ATOM 69 N HIS 10 19.656 28.661 12.775 1.00 0.00 ATOM 70 CA HIS 10 19.047 28.528 11.425 1.00 0.00 ATOM 71 CB HIS 10 19.270 29.801 10.602 1.00 0.00 ATOM 72 CG HIS 10 18.600 29.777 9.264 1.00 0.00 ATOM 73 CD2 HIS 10 19.099 29.917 8.014 1.00 0.00 ATOM 74 ND1 HIS 10 17.241 29.589 9.116 1.00 0.00 ATOM 75 CE1 HIS 10 16.934 29.615 7.831 1.00 0.00 ATOM 76 NE2 HIS 10 18.042 29.812 7.142 1.00 0.00 ATOM 77 O HIS 10 20.649 27.408 10.028 1.00 0.00 ATOM 78 C HIS 10 19.639 27.308 10.718 1.00 0.00 ATOM 79 N LYS 11 18.931 26.176 10.860 1.00 0.00 ATOM 80 CA LYS 11 19.354 24.856 10.342 1.00 0.00 ATOM 81 CB LYS 11 19.068 23.762 11.371 1.00 0.00 ATOM 82 CG LYS 11 17.606 23.345 11.456 1.00 0.00 ATOM 83 CD LYS 11 17.443 22.057 12.249 1.00 0.00 ATOM 84 CE LYS 11 15.976 21.684 12.407 1.00 0.00 ATOM 85 NZ LYS 11 15.344 21.353 11.101 1.00 0.00 ATOM 86 O LYS 11 19.268 23.313 8.495 1.00 0.00 ATOM 87 C LYS 11 18.786 24.313 9.023 1.00 0.00 ATOM 88 N ARG 12 17.754 24.980 8.541 1.00 0.00 ATOM 89 CA ARG 12 17.115 24.667 7.242 1.00 0.00 ATOM 90 CB ARG 12 16.018 25.659 6.888 1.00 0.00 ATOM 91 CG ARG 12 15.297 25.375 5.579 1.00 0.00 ATOM 92 CD ARG 12 14.507 24.118 5.576 1.00 0.00 ATOM 93 NE ARG 12 13.684 23.926 4.393 1.00 0.00 ATOM 94 CZ ARG 12 13.014 22.794 4.102 1.00 0.00 ATOM 95 NH1 ARG 12 13.095 21.740 4.883 1.00 0.00 ATOM 96 NH2 ARG 12 12.290 22.763 2.996 1.00 0.00 ATOM 97 O ARG 12 17.577 24.003 4.993 1.00 0.00 ATOM 98 C ARG 12 18.036 24.526 6.012 1.00 0.00 ATOM 99 N ASP 13 19.275 24.989 6.082 1.00 0.00 ATOM 100 CA ASP 13 20.276 24.949 4.992 1.00 0.00 ATOM 101 CB ASP 13 21.266 26.107 5.130 1.00 0.00 ATOM 102 CG ASP 13 20.648 27.488 4.959 1.00 0.00 ATOM 103 OD1 ASP 13 19.969 27.696 3.981 1.00 0.00 ATOM 104 OD2 ASP 13 20.726 28.270 5.876 1.00 0.00 ATOM 105 O ASP 13 21.559 23.249 3.905 1.00 0.00 ATOM 106 C ASP 13 21.038 23.630 4.955 1.00 0.00 ATOM 107 N SER 14 21.099 22.952 6.086 1.00 0.00 ATOM 108 CA SER 14 21.812 21.664 6.178 1.00 0.00 ATOM 109 CB SER 14 23.087 21.829 6.982 1.00 0.00 ATOM 110 OG SER 14 24.000 22.684 6.351 1.00 0.00 ATOM 111 O SER 14 21.184 20.076 7.901 1.00 0.00 ATOM 112 C SER 14 20.923 20.593 6.800 1.00 0.00 ATOM 113 N GLY 15 19.894 20.230 6.050 1.00 0.00 ATOM 114 CA GLY 15 18.906 19.219 6.462 1.00 0.00 ATOM 115 O GLY 15 18.083 20.660 8.169 1.00 0.00 ATOM 116 C GLY 15 18.385 19.510 7.871 1.00 0.00 ATOM 117 N GLU 16 18.637 18.582 8.783 1.00 0.00 ATOM 118 CA GLU 16 18.256 18.754 10.192 1.00 0.00 ATOM 119 CB GLU 16 17.146 17.771 10.571 1.00 0.00 ATOM 120 CG GLU 16 15.848 17.962 9.799 1.00 0.00 ATOM 121 CD GLU 16 14.845 16.896 10.147 1.00 0.00 ATOM 122 OE1 GLU 16 15.171 16.030 10.921 1.00 0.00 ATOM 123 OE2 GLU 16 13.718 17.010 9.726 1.00 0.00 ATOM 124 O GLU 16 19.517 17.820 12.064 1.00 0.00 ATOM 125 C GLU 16 19.496 18.558 11.073 1.00 0.00 ATOM 126 N GLN 17 20.485 19.379 10.762 1.00 0.00 ATOM 127 CA GLN 17 21.775 19.313 11.452 1.00 0.00 ATOM 128 CB GLN 17 22.911 19.111 10.447 1.00 0.00 ATOM 129 CG GLN 17 22.880 17.770 9.734 1.00 0.00 ATOM 130 CD GLN 17 23.112 16.606 10.679 1.00 0.00 ATOM 131 OE1 GLN 17 24.004 16.648 11.531 1.00 0.00 ATOM 132 NE2 GLN 17 22.311 15.557 10.531 1.00 0.00 ATOM 133 O GLN 17 22.860 21.426 11.959 1.00 0.00 ATOM 134 C GLN 17 22.022 20.585 12.270 1.00 0.00 ATOM 135 N LEU 18 21.422 20.556 13.450 1.00 0.00 ATOM 136 CA LEU 18 21.659 21.618 14.438 1.00 0.00 ATOM 137 CB LEU 18 20.609 21.468 15.558 1.00 0.00 ATOM 138 CG LEU 18 20.497 22.649 16.526 1.00 0.00 ATOM 139 CD1 LEU 18 20.264 23.908 15.734 1.00 0.00 ATOM 140 CD2 LEU 18 19.246 22.559 17.396 1.00 0.00 ATOM 141 O LEU 18 23.617 22.664 15.407 1.00 0.00 ATOM 142 C LEU 18 23.129 21.652 14.919 1.00 0.00 ATOM 143 N GLY 19 23.841 20.543 14.681 1.00 0.00 ATOM 144 CA GLY 19 25.271 20.376 15.022 1.00 0.00 ATOM 145 O GLY 19 26.581 20.532 17.032 1.00 0.00 ATOM 146 C GLY 19 25.491 20.279 16.532 1.00 0.00 ATOM 147 N ILE 20 24.462 19.768 17.212 1.00 0.00 ATOM 148 CA ILE 20 24.482 19.621 18.683 1.00 0.00 ATOM 149 CB ILE 20 23.512 20.605 19.363 1.00 0.00 ATOM 150 CG1 ILE 20 22.062 20.244 19.027 1.00 0.00 ATOM 151 CG2 ILE 20 23.820 22.033 18.939 1.00 0.00 ATOM 152 CD1 ILE 20 21.040 21.049 19.794 1.00 0.00 ATOM 153 O ILE 20 23.206 17.588 18.576 1.00 0.00 ATOM 154 C ILE 20 24.124 18.201 19.115 1.00 0.00 ATOM 155 N LYS 21 24.775 17.784 20.186 1.00 0.00 ATOM 156 CA LYS 21 24.487 16.485 20.808 1.00 0.00 ATOM 157 CB LYS 21 25.731 15.594 20.788 1.00 0.00 ATOM 158 CG LYS 21 26.195 15.194 19.394 1.00 0.00 ATOM 159 CD LYS 21 27.395 14.261 19.457 1.00 0.00 ATOM 160 CE LYS 21 27.875 13.879 18.065 1.00 0.00 ATOM 161 NZ LYS 21 29.017 12.927 18.111 1.00 0.00 ATOM 162 O LYS 21 24.645 17.439 22.977 1.00 0.00 ATOM 163 C LYS 21 23.996 16.726 22.228 1.00 0.00 ATOM 164 N LEU 22 22.827 16.195 22.548 1.00 0.00 ATOM 165 CA LEU 22 22.267 16.346 23.898 1.00 0.00 ATOM 166 CB LEU 22 20.835 16.889 23.818 1.00 0.00 ATOM 167 CG LEU 22 20.702 18.407 23.998 1.00 0.00 ATOM 168 CD1 LEU 22 21.440 19.131 22.881 1.00 0.00 ATOM 169 CD2 LEU 22 19.229 18.790 24.010 1.00 0.00 ATOM 170 O LEU 22 22.261 13.966 24.042 1.00 0.00 ATOM 171 C LEU 22 22.289 15.027 24.660 1.00 0.00 ATOM 172 N VAL 23 22.258 15.159 25.980 1.00 0.00 ATOM 173 CA VAL 23 22.270 14.001 26.872 1.00 0.00 ATOM 174 CB VAL 23 23.721 13.544 27.073 1.00 0.00 ATOM 175 CG1 VAL 23 24.599 14.517 27.872 1.00 0.00 ATOM 176 CG2 VAL 23 23.754 12.145 27.686 1.00 0.00 ATOM 177 O VAL 23 21.577 15.493 28.669 1.00 0.00 ATOM 178 C VAL 23 21.559 14.362 28.181 1.00 0.00 ATOM 179 N ARG 24 20.831 13.371 28.663 1.00 0.00 ATOM 180 CA ARG 24 20.311 13.363 30.042 1.00 0.00 ATOM 181 CB ARG 24 19.120 12.428 30.202 1.00 0.00 ATOM 182 CG ARG 24 18.663 12.213 31.635 1.00 0.00 ATOM 183 CD ARG 24 17.419 11.412 31.768 1.00 0.00 ATOM 184 NE ARG 24 17.587 9.992 31.504 1.00 0.00 ATOM 185 CZ ARG 24 16.573 9.112 31.382 1.00 0.00 ATOM 186 NH1 ARG 24 15.325 9.491 31.537 1.00 0.00 ATOM 187 NH2 ARG 24 16.871 7.849 31.126 1.00 0.00 ATOM 188 O ARG 24 22.382 12.298 30.745 1.00 0.00 ATOM 189 C ARG 24 21.431 13.037 31.023 1.00 0.00 ATOM 190 N ARG 25 21.240 13.578 32.212 1.00 0.00 ATOM 191 CA ARG 25 22.160 13.342 33.343 1.00 0.00 ATOM 192 CB ARG 25 22.630 14.641 33.981 1.00 0.00 ATOM 193 CG ARG 25 23.502 15.511 33.091 1.00 0.00 ATOM 194 CD ARG 25 24.020 16.738 33.751 1.00 0.00 ATOM 195 NE ARG 25 24.818 17.595 32.889 1.00 0.00 ATOM 196 CZ ARG 25 25.345 18.777 33.263 1.00 0.00 ATOM 197 NH1 ARG 25 25.129 19.266 34.464 1.00 0.00 ATOM 198 NH2 ARG 25 26.065 19.447 32.379 1.00 0.00 ATOM 199 O ARG 25 20.331 12.401 34.594 1.00 0.00 ATOM 200 C ARG 25 21.541 12.403 34.385 1.00 0.00 ATOM 201 N THR 26 22.412 11.616 35.016 1.00 0.00 ATOM 202 CA THR 26 21.984 10.657 36.068 1.00 0.00 ATOM 203 CB THR 26 23.161 9.793 36.558 1.00 0.00 ATOM 204 CG2 THR 26 22.709 8.859 37.670 1.00 0.00 ATOM 205 OG1 THR 26 23.674 9.018 35.467 1.00 0.00 ATOM 206 O THR 26 20.243 11.046 37.647 1.00 0.00 ATOM 207 C THR 26 21.362 11.368 37.276 1.00 0.00 ATOM 208 N ASP 27 22.030 12.430 37.715 1.00 0.00 ATOM 209 CA ASP 27 21.658 13.141 38.963 1.00 0.00 ATOM 210 CB ASP 27 22.905 13.453 39.795 1.00 0.00 ATOM 211 CG ASP 27 23.904 14.375 39.109 1.00 0.00 ATOM 212 OD1 ASP 27 23.668 14.742 37.983 1.00 0.00 ATOM 213 OD2 ASP 27 24.811 14.828 39.765 1.00 0.00 ATOM 214 O ASP 27 20.564 15.180 39.649 1.00 0.00 ATOM 215 C ASP 27 20.886 14.449 38.721 1.00 0.00 ATOM 216 N GLU 28 20.546 14.676 37.450 1.00 0.00 ATOM 217 CA GLU 28 19.724 15.834 37.048 1.00 0.00 ATOM 218 CB GLU 28 20.596 16.912 36.399 1.00 0.00 ATOM 219 CG GLU 28 21.696 17.455 37.300 1.00 0.00 ATOM 220 CD GLU 28 21.134 18.355 38.366 1.00 0.00 ATOM 221 OE1 GLU 28 19.990 18.724 38.262 1.00 0.00 ATOM 222 OE2 GLU 28 21.812 18.582 39.340 1.00 0.00 ATOM 223 O GLU 28 18.847 14.629 35.180 1.00 0.00 ATOM 224 C GLU 28 18.605 15.420 36.088 1.00 0.00 ATOM 225 N PRO 29 17.443 16.078 36.127 1.00 0.00 ATOM 226 CA PRO 29 16.294 15.694 35.267 1.00 0.00 ATOM 227 CB PRO 29 15.083 16.223 36.036 1.00 0.00 ATOM 228 CG PRO 29 15.611 17.475 36.724 1.00 0.00 ATOM 229 CD PRO 29 17.041 17.109 37.115 1.00 0.00 ATOM 230 O PRO 29 15.615 15.629 32.957 1.00 0.00 ATOM 231 C PRO 29 16.314 16.182 33.806 1.00 0.00 ATOM 232 N GLY 30 17.062 17.233 33.515 1.00 0.00 ATOM 233 CA GLY 30 17.011 17.920 32.204 1.00 0.00 ATOM 234 O GLY 30 18.574 16.312 31.287 1.00 0.00 ATOM 235 C GLY 30 17.843 17.280 31.085 1.00 0.00 ATOM 236 N VAL 31 17.792 17.948 29.944 1.00 0.00 ATOM 237 CA VAL 31 18.673 17.617 28.805 1.00 0.00 ATOM 238 CB VAL 31 17.879 17.514 27.488 1.00 0.00 ATOM 239 CG1 VAL 31 17.090 16.214 27.444 1.00 0.00 ATOM 240 CG2 VAL 31 16.949 18.707 27.331 1.00 0.00 ATOM 241 O VAL 31 19.488 19.869 28.961 1.00 0.00 ATOM 242 C VAL 31 19.741 18.689 28.703 1.00 0.00 ATOM 243 N PHE 32 20.942 18.231 28.424 1.00 0.00 ATOM 244 CA PHE 32 22.080 19.153 28.363 1.00 0.00 ATOM 245 CB PHE 32 22.980 18.937 29.584 1.00 0.00 ATOM 246 CG PHE 32 22.279 19.008 30.923 1.00 0.00 ATOM 247 CD1 PHE 32 21.581 17.898 31.395 1.00 0.00 ATOM 248 CD2 PHE 32 22.347 20.170 31.671 1.00 0.00 ATOM 249 CE1 PHE 32 20.921 17.959 32.615 1.00 0.00 ATOM 250 CE2 PHE 32 21.676 20.200 32.881 1.00 0.00 ATOM 251 CZ PHE 32 20.968 19.120 33.363 1.00 0.00 ATOM 252 O PHE 32 22.763 17.891 26.445 1.00 0.00 ATOM 253 C PHE 32 22.851 18.953 27.053 1.00 0.00 ATOM 254 N ILE 33 23.689 19.934 26.722 1.00 0.00 ATOM 255 CA ILE 33 24.549 19.873 25.522 1.00 0.00 ATOM 256 CB ILE 33 24.867 21.273 24.990 1.00 0.00 ATOM 257 CG1 ILE 33 23.546 21.940 24.588 1.00 0.00 ATOM 258 CG2 ILE 33 25.857 21.203 23.810 1.00 0.00 ATOM 259 CD1 ILE 33 23.693 23.369 24.116 1.00 0.00 ATOM 260 O ILE 33 26.720 19.559 26.504 1.00 0.00 ATOM 261 C ILE 33 25.831 19.086 25.784 1.00 0.00 ATOM 262 N LEU 34 25.843 17.855 25.306 1.00 0.00 ATOM 263 CA LEU 34 27.025 16.978 25.408 1.00 0.00 ATOM 264 CB LEU 34 26.677 15.563 24.929 1.00 0.00 ATOM 265 CG LEU 34 27.834 14.556 24.973 1.00 0.00 ATOM 266 CD1 LEU 34 28.321 14.383 26.405 1.00 0.00 ATOM 267 CD2 LEU 34 27.373 13.226 24.395 1.00 0.00 ATOM 268 O LEU 34 29.334 17.582 25.148 1.00 0.00 ATOM 269 C LEU 34 28.234 17.499 24.618 1.00 0.00 ATOM 270 N ASP 35 27.994 17.846 23.357 1.00 0.00 ATOM 271 CA ASP 35 29.063 18.337 22.476 1.00 0.00 ATOM 272 CB ASP 35 29.846 17.137 21.949 1.00 0.00 ATOM 273 CG ASP 35 31.235 17.499 21.429 1.00 0.00 ATOM 274 OD1 ASP 35 31.703 18.650 21.597 1.00 0.00 ATOM 275 OD2 ASP 35 31.857 16.529 20.970 1.00 0.00 ATOM 276 O ASP 35 27.352 18.970 20.905 1.00 0.00 ATOM 277 C ASP 35 28.512 19.153 21.315 1.00 0.00 ATOM 278 N LEU 36 29.350 20.054 20.833 1.00 0.00 ATOM 279 CA LEU 36 29.019 20.912 19.692 1.00 0.00 ATOM 280 CB LEU 36 29.166 22.382 20.059 1.00 0.00 ATOM 281 CG LEU 36 28.305 22.803 21.248 1.00 0.00 ATOM 282 CD1 LEU 36 28.752 24.195 21.676 1.00 0.00 ATOM 283 CD2 LEU 36 26.825 22.819 20.908 1.00 0.00 ATOM 284 O LEU 36 31.170 20.734 18.623 1.00 0.00 ATOM 285 C LEU 36 29.960 20.581 18.533 1.00 0.00 ATOM 286 N LEU 37 29.351 20.068 17.463 1.00 0.00 ATOM 287 CA LEU 37 30.082 19.738 16.224 1.00 0.00 ATOM 288 CB LEU 37 29.124 19.141 15.187 1.00 0.00 ATOM 289 CG LEU 37 29.782 18.669 13.884 1.00 0.00 ATOM 290 CD1 LEU 37 30.719 17.502 14.165 1.00 0.00 ATOM 291 CD2 LEU 37 28.706 18.268 12.885 1.00 0.00 ATOM 292 O LEU 37 30.158 21.956 15.340 1.00 0.00 ATOM 293 C LEU 37 30.800 20.948 15.622 1.00 0.00 ATOM 294 N GLU 38 32.091 20.800 15.353 1.00 0.00 ATOM 295 CA GLU 38 32.919 21.880 14.771 1.00 0.00 ATOM 296 CB GLU 38 34.396 21.482 14.770 1.00 0.00 ATOM 297 CG GLU 38 35.340 22.568 14.275 1.00 0.00 ATOM 298 CD GLU 38 36.774 22.123 14.352 1.00 0.00 ATOM 299 OE1 GLU 38 37.011 21.018 14.779 1.00 0.00 ATOM 300 OE2 GLU 38 37.624 22.841 13.881 1.00 0.00 ATOM 301 O GLU 38 32.130 21.245 12.592 1.00 0.00 ATOM 302 C GLU 38 32.408 22.157 13.371 1.00 0.00 ATOM 303 N GLY 39 32.266 23.446 13.118 1.00 0.00 ATOM 304 CA GLY 39 31.735 23.953 11.837 1.00 0.00 ATOM 305 O GLY 39 29.756 24.017 10.577 1.00 0.00 ATOM 306 C GLY 39 30.246 23.670 11.647 1.00 0.00 ATOM 307 N GLY 40 29.577 23.140 12.668 1.00 0.00 ATOM 308 CA GLY 40 28.117 22.917 12.668 1.00 0.00 ATOM 309 O GLY 40 27.982 25.278 13.124 1.00 0.00 ATOM 310 C GLY 40 27.375 24.256 12.815 1.00 0.00 ATOM 311 N LEU 41 26.055 24.164 12.855 1.00 0.00 ATOM 312 CA LEU 41 25.212 25.353 13.073 1.00 0.00 ATOM 313 CB LEU 41 23.730 24.983 12.938 1.00 0.00 ATOM 314 CG LEU 41 22.747 26.143 13.147 1.00 0.00 ATOM 315 CD1 LEU 41 23.103 27.301 12.226 1.00 0.00 ATOM 316 CD2 LEU 41 21.328 25.661 12.883 1.00 0.00 ATOM 317 O LEU 41 25.748 27.186 14.540 1.00 0.00 ATOM 318 C LEU 41 25.461 26.005 14.442 1.00 0.00 ATOM 319 N ALA 42 25.502 25.157 15.463 1.00 0.00 ATOM 320 CA ALA 42 25.771 25.630 16.833 1.00 0.00 ATOM 321 CB ALA 42 25.683 24.472 17.805 1.00 0.00 ATOM 322 O ALA 42 27.327 27.285 17.590 1.00 0.00 ATOM 323 C ALA 42 27.159 26.243 16.962 1.00 0.00 ATOM 324 N ALA 43 28.131 25.614 16.293 1.00 0.00 ATOM 325 CA ALA 43 29.510 26.116 16.253 1.00 0.00 ATOM 326 CB ALA 43 30.412 25.107 15.555 1.00 0.00 ATOM 327 O ALA 43 30.206 28.398 16.119 1.00 0.00 ATOM 328 C ALA 43 29.597 27.485 15.570 1.00 0.00 ATOM 329 N GLN 44 28.837 27.642 14.490 1.00 0.00 ATOM 330 CA GLN 44 28.725 28.921 13.758 1.00 0.00 ATOM 331 CB GLN 44 27.927 28.730 12.466 1.00 0.00 ATOM 332 CG GLN 44 28.651 27.924 11.399 1.00 0.00 ATOM 333 CD GLN 44 27.782 27.660 10.185 1.00 0.00 ATOM 334 OE1 GLN 44 26.594 27.996 10.168 1.00 0.00 ATOM 335 NE2 GLN 44 28.368 27.051 9.161 1.00 0.00 ATOM 336 O GLN 44 28.521 31.152 14.634 1.00 0.00 ATOM 337 C GLN 44 28.063 30.011 14.606 1.00 0.00 ATOM 338 N ASP 45 27.023 29.630 15.326 1.00 0.00 ATOM 339 CA ASP 45 26.321 30.560 16.224 1.00 0.00 ATOM 340 CB ASP 45 25.015 29.940 16.726 1.00 0.00 ATOM 341 CG ASP 45 23.891 29.927 15.699 1.00 0.00 ATOM 342 OD1 ASP 45 23.660 30.942 15.086 1.00 0.00 ATOM 343 OD2 ASP 45 23.377 28.868 15.424 1.00 0.00 ATOM 344 O ASP 45 27.188 32.105 17.832 1.00 0.00 ATOM 345 C ASP 45 27.200 30.954 17.404 1.00 0.00 ATOM 346 N GLY 46 27.932 29.976 17.936 1.00 0.00 ATOM 347 CA GLY 46 28.851 30.160 19.076 1.00 0.00 ATOM 348 O GLY 46 28.780 30.554 21.445 1.00 0.00 ATOM 349 C GLY 46 28.140 30.491 20.405 1.00 0.00 ATOM 350 N ARG 47 26.830 30.708 20.354 1.00 0.00 ATOM 351 CA ARG 47 26.059 30.989 21.573 1.00 0.00 ATOM 352 CB ARG 47 24.700 31.600 21.265 1.00 0.00 ATOM 353 CG ARG 47 24.743 33.029 20.749 1.00 0.00 ATOM 354 CD ARG 47 23.417 33.588 20.380 1.00 0.00 ATOM 355 NE ARG 47 23.455 34.955 19.886 1.00 0.00 ATOM 356 CZ ARG 47 22.388 35.625 19.408 1.00 0.00 ATOM 357 NH1 ARG 47 21.210 35.050 19.321 1.00 0.00 ATOM 358 NH2 ARG 47 22.564 36.872 19.005 1.00 0.00 ATOM 359 O ARG 47 25.950 29.883 23.695 1.00 0.00 ATOM 360 C ARG 47 25.911 29.750 22.465 1.00 0.00 ATOM 361 N LEU 48 25.723 28.599 21.827 1.00 0.00 ATOM 362 CA LEU 48 25.646 27.320 22.540 1.00 0.00 ATOM 363 CB LEU 48 25.058 26.207 21.661 1.00 0.00 ATOM 364 CG LEU 48 23.638 26.484 21.150 1.00 0.00 ATOM 365 CD1 LEU 48 23.140 25.261 20.402 1.00 0.00 ATOM 366 CD2 LEU 48 22.617 26.784 22.260 1.00 0.00 ATOM 367 O LEU 48 28.046 27.125 22.431 1.00 0.00 ATOM 368 C LEU 48 27.016 26.874 23.051 1.00 0.00 ATOM 369 N SER 49 26.977 26.216 24.202 1.00 0.00 ATOM 370 CA SER 49 28.168 25.599 24.773 1.00 0.00 ATOM 371 CB SER 49 28.836 26.502 25.802 1.00 0.00 ATOM 372 OG SER 49 28.055 26.752 26.941 1.00 0.00 ATOM 373 O SER 49 26.671 23.877 25.576 1.00 0.00 ATOM 374 C SER 49 27.831 24.279 25.436 1.00 0.00 ATOM 375 N SER 50 28.892 23.512 25.597 1.00 0.00 ATOM 376 CA SER 50 28.794 22.263 26.369 1.00 0.00 ATOM 377 CB SER 50 30.123 21.532 26.351 1.00 0.00 ATOM 378 OG SER 50 31.119 22.234 27.044 1.00 0.00 ATOM 379 O SER 50 28.551 23.706 28.287 1.00 0.00 ATOM 380 C SER 50 28.353 22.595 27.799 1.00 0.00 ATOM 381 N ASN 51 27.655 21.644 28.400 1.00 0.00 ATOM 382 CA ASN 51 27.104 21.756 29.770 1.00 0.00 ATOM 383 CB ASN 51 28.185 22.108 30.776 1.00 0.00 ATOM 384 CG ASN 51 29.197 21.016 30.984 1.00 0.00 ATOM 385 ND2 ASN 51 30.369 21.407 31.417 1.00 0.00 ATOM 386 OD1 ASN 51 28.899 19.827 30.826 1.00 0.00 ATOM 387 O ASN 51 25.442 22.865 31.077 1.00 0.00 ATOM 388 C ASN 51 25.962 22.754 29.958 1.00 0.00 ATOM 389 N ASP 52 25.541 23.391 28.876 1.00 0.00 ATOM 390 CA ASP 52 24.320 24.209 28.945 1.00 0.00 ATOM 391 CB ASP 52 24.257 25.180 27.763 1.00 0.00 ATOM 392 CG ASP 52 25.368 26.222 27.745 1.00 0.00 ATOM 393 OD1 ASP 52 26.189 26.201 28.632 1.00 0.00 ATOM 394 OD2 ASP 52 25.479 26.925 26.771 1.00 0.00 ATOM 395 O ASP 52 23.194 22.106 28.528 1.00 0.00 ATOM 396 C ASP 52 23.122 23.266 28.966 1.00 0.00 ATOM 397 N ARG 53 22.111 23.706 29.685 1.00 0.00 ATOM 398 CA ARG 53 20.862 22.933 29.786 1.00 0.00 ATOM 399 CB ARG 53 20.312 22.965 31.206 1.00 0.00 ATOM 400 CG ARG 53 19.123 22.013 31.337 1.00 0.00 ATOM 401 CD ARG 53 18.573 22.084 32.757 1.00 0.00 ATOM 402 NE ARG 53 17.374 21.242 32.878 1.00 0.00 ATOM 403 CZ ARG 53 16.634 21.163 33.988 1.00 0.00 ATOM 404 NH1 ARG 53 16.933 21.835 35.087 1.00 0.00 ATOM 405 NH2 ARG 53 15.576 20.381 34.029 1.00 0.00 ATOM 406 O ARG 53 19.559 24.719 28.862 1.00 0.00 ATOM 407 C ARG 53 19.851 23.530 28.814 1.00 0.00 ATOM 408 N VAL 54 19.253 22.647 28.036 1.00 0.00 ATOM 409 CA VAL 54 18.193 23.074 27.095 1.00 0.00 ATOM 410 CB VAL 54 18.173 22.195 25.830 1.00 0.00 ATOM 411 CG1 VAL 54 17.043 22.619 24.904 1.00 0.00 ATOM 412 CG2 VAL 54 19.509 22.271 25.108 1.00 0.00 ATOM 413 O VAL 54 16.384 21.922 28.216 1.00 0.00 ATOM 414 C VAL 54 16.852 23.002 27.825 1.00 0.00 ATOM 415 N LEU 55 16.340 24.182 28.142 1.00 0.00 ATOM 416 CA LEU 55 15.050 24.310 28.832 1.00 0.00 ATOM 417 CB LEU 55 14.949 25.679 29.517 1.00 0.00 ATOM 418 CG LEU 55 15.927 25.901 30.677 1.00 0.00 ATOM 419 CD1 LEU 55 15.827 27.337 31.177 1.00 0.00 ATOM 420 CD2 LEU 55 15.620 24.919 31.797 1.00 0.00 ATOM 421 O LEU 55 12.831 23.565 28.362 1.00 0.00 ATOM 422 C LEU 55 13.830 24.127 27.932 1.00 0.00 ATOM 423 N ALA 56 13.910 24.695 26.731 1.00 0.00 ATOM 424 CA ALA 56 12.800 24.661 25.760 1.00 0.00 ATOM 425 CB ALA 56 11.848 25.819 26.008 1.00 0.00 ATOM 426 O ALA 56 14.259 25.481 24.039 1.00 0.00 ATOM 427 C ALA 56 13.280 24.789 24.320 1.00 0.00 ATOM 428 N ILE 57 12.532 24.136 23.441 1.00 0.00 ATOM 429 CA ILE 57 12.832 24.174 22.001 1.00 0.00 ATOM 430 CB ILE 57 13.375 22.834 21.484 1.00 0.00 ATOM 431 CG1 ILE 57 14.615 22.468 22.305 1.00 0.00 ATOM 432 CG2 ILE 57 13.665 22.902 19.974 1.00 0.00 ATOM 433 CD1 ILE 57 15.238 21.159 21.867 1.00 0.00 ATOM 434 O ILE 57 10.603 23.808 21.241 1.00 0.00 ATOM 435 C ILE 57 11.581 24.540 21.230 1.00 0.00 ATOM 436 N ASN 58 11.649 25.699 20.578 1.00 0.00 ATOM 437 CA ASN 58 10.549 26.216 19.757 1.00 0.00 ATOM 438 CB ASN 58 10.435 25.462 18.444 1.00 0.00 ATOM 439 CG ASN 58 9.620 26.180 17.404 1.00 0.00 ATOM 440 ND2 ASN 58 8.926 25.413 16.603 1.00 0.00 ATOM 441 OD1 ASN 58 9.564 27.415 17.373 1.00 0.00 ATOM 442 O ASN 58 8.190 25.662 20.007 1.00 0.00 ATOM 443 C ASN 58 9.188 26.174 20.497 1.00 0.00 ATOM 444 N GLY 59 9.317 26.507 21.786 1.00 0.00 ATOM 445 CA GLY 59 8.237 26.607 22.776 1.00 0.00 ATOM 446 O GLY 59 6.939 25.367 24.367 1.00 0.00 ATOM 447 C GLY 59 7.809 25.327 23.498 1.00 0.00 ATOM 448 N HIS 60 8.501 24.228 23.220 1.00 0.00 ATOM 449 CA HIS 60 8.274 22.949 23.932 1.00 0.00 ATOM 450 CB HIS 60 8.644 21.759 23.040 1.00 0.00 ATOM 451 CG HIS 60 7.791 21.636 21.816 1.00 0.00 ATOM 452 CD2 HIS 60 8.037 21.950 20.523 1.00 0.00 ATOM 453 ND1 HIS 60 6.507 21.134 21.852 1.00 0.00 ATOM 454 CE1 HIS 60 6.000 21.143 20.631 1.00 0.00 ATOM 455 NE2 HIS 60 6.908 21.634 19.808 1.00 0.00 ATOM 456 O HIS 60 10.293 23.155 25.172 1.00 0.00 ATOM 457 C HIS 60 9.083 22.933 25.222 1.00 0.00 ATOM 458 N ASP 61 8.404 22.693 26.342 1.00 0.00 ATOM 459 CA ASP 61 9.063 22.577 27.663 1.00 0.00 ATOM 460 CB ASP 61 8.025 22.612 28.787 1.00 0.00 ATOM 461 CG ASP 61 8.616 22.589 30.190 1.00 0.00 ATOM 462 OD1 ASP 61 9.804 22.408 30.310 1.00 0.00 ATOM 463 OD2 ASP 61 7.908 22.907 31.116 1.00 0.00 ATOM 464 O ASP 61 9.328 20.197 27.757 1.00 0.00 ATOM 465 C ASP 61 9.876 21.288 27.705 1.00 0.00 ATOM 466 N LEU 62 11.186 21.451 27.596 1.00 0.00 ATOM 467 CA LEU 62 12.088 20.293 27.708 1.00 0.00 ATOM 468 CB LEU 62 12.978 20.212 26.468 1.00 0.00 ATOM 469 CG LEU 62 12.149 19.928 25.208 1.00 0.00 ATOM 470 CD1 LEU 62 13.080 19.948 24.029 1.00 0.00 ATOM 471 CD2 LEU 62 11.522 18.527 25.211 1.00 0.00 ATOM 472 O LEU 62 13.968 19.799 29.169 1.00 0.00 ATOM 473 C LEU 62 12.867 20.327 29.028 1.00 0.00 ATOM 474 N LYS 63 12.246 20.877 30.067 1.00 0.00 ATOM 475 CA LYS 63 12.845 20.921 31.417 1.00 0.00 ATOM 476 CB LYS 63 11.923 21.657 32.389 1.00 0.00 ATOM 477 CG LYS 63 12.504 21.851 33.783 1.00 0.00 ATOM 478 CD LYS 63 11.572 22.672 34.662 1.00 0.00 ATOM 479 CE LYS 63 12.140 22.846 36.063 1.00 0.00 ATOM 480 NZ LYS 63 11.251 23.668 36.927 1.00 0.00 ATOM 481 O LYS 63 14.249 19.034 31.861 1.00 0.00 ATOM 482 C LYS 63 13.108 19.482 31.860 1.00 0.00 ATOM 483 N TYR 64 12.069 18.761 32.271 1.00 0.00 ATOM 484 CA TYR 64 12.322 17.352 32.563 1.00 0.00 ATOM 485 CB TYR 64 11.812 17.113 33.983 1.00 0.00 ATOM 486 CG TYR 64 11.755 15.654 34.426 1.00 0.00 ATOM 487 CD1 TYR 64 12.797 14.785 34.168 1.00 0.00 ATOM 488 CD2 TYR 64 10.616 15.183 35.046 1.00 0.00 ATOM 489 CE1 TYR 64 12.739 13.446 34.540 1.00 0.00 ATOM 490 CE2 TYR 64 10.538 13.843 35.369 1.00 0.00 ATOM 491 CZ TYR 64 11.590 12.975 35.141 1.00 0.00 ATOM 492 OH TYR 64 11.472 11.685 35.513 1.00 0.00 ATOM 493 O TYR 64 10.755 15.967 31.365 1.00 0.00 ATOM 494 C TYR 64 11.864 16.469 31.394 1.00 0.00 ATOM 495 N GLY 65 12.664 16.488 30.345 1.00 0.00 ATOM 496 CA GLY 65 12.446 15.656 29.146 1.00 0.00 ATOM 497 O GLY 65 14.787 15.071 29.448 1.00 0.00 ATOM 498 C GLY 65 13.688 14.778 28.958 1.00 0.00 ATOM 499 N THR 66 13.451 13.617 28.390 1.00 0.00 ATOM 500 CA THR 66 14.542 12.668 28.122 1.00 0.00 ATOM 501 CB THR 66 14.002 11.272 27.762 1.00 0.00 ATOM 502 CG2 THR 66 13.141 10.726 28.891 1.00 0.00 ATOM 503 OG1 THR 66 13.220 11.353 26.565 1.00 0.00 ATOM 504 O THR 66 14.951 13.986 26.140 1.00 0.00 ATOM 505 C THR 66 15.422 13.208 26.971 1.00 0.00 ATOM 506 N PRO 67 16.653 12.700 26.833 1.00 0.00 ATOM 507 CA PRO 67 17.552 13.090 25.732 1.00 0.00 ATOM 508 CB PRO 67 18.814 12.283 25.964 1.00 0.00 ATOM 509 CG PRO 67 18.246 11.013 26.596 1.00 0.00 ATOM 510 CD PRO 67 17.205 11.542 27.565 1.00 0.00 ATOM 511 O PRO 67 17.052 13.565 23.431 1.00 0.00 ATOM 512 C PRO 67 16.973 12.756 24.353 1.00 0.00 ATOM 513 N GLU 68 16.246 11.645 24.304 1.00 0.00 ATOM 514 CA GLU 68 15.557 11.171 23.095 1.00 0.00 ATOM 515 CB GLU 68 15.043 9.744 23.295 1.00 0.00 ATOM 516 CG GLU 68 16.135 8.686 23.359 1.00 0.00 ATOM 517 CD GLU 68 15.565 7.333 23.687 1.00 0.00 ATOM 518 OE1 GLU 68 14.384 7.247 23.922 1.00 0.00 ATOM 519 OE2 GLU 68 16.287 6.369 23.592 1.00 0.00 ATOM 520 O GLU 68 14.355 12.586 21.582 1.00 0.00 ATOM 521 C GLU 68 14.395 12.088 22.703 1.00 0.00 ATOM 522 N LEU 69 13.614 12.499 23.702 1.00 0.00 ATOM 523 CA LEU 69 12.512 13.456 23.480 1.00 0.00 ATOM 524 CB LEU 69 11.761 13.717 24.769 1.00 0.00 ATOM 525 CG LEU 69 10.610 14.714 24.597 1.00 0.00 ATOM 526 CD1 LEU 69 9.511 14.201 23.658 1.00 0.00 ATOM 527 CD2 LEU 69 10.009 14.936 25.957 1.00 0.00 ATOM 528 O LEU 69 12.519 15.323 21.967 1.00 0.00 ATOM 529 C LEU 69 13.030 14.796 22.948 1.00 0.00 ATOM 530 N ALA 70 14.109 15.269 23.567 1.00 0.00 ATOM 531 CA ALA 70 14.746 16.530 23.145 1.00 0.00 ATOM 532 CB ALA 70 15.856 16.874 24.125 1.00 0.00 ATOM 533 O ALA 70 15.086 17.317 20.894 1.00 0.00 ATOM 534 C ALA 70 15.317 16.428 21.716 1.00 0.00 ATOM 535 N ALA 71 15.949 15.299 21.398 1.00 0.00 ATOM 536 CA ALA 71 16.500 15.048 20.058 1.00 0.00 ATOM 537 CB ALA 71 17.293 13.729 20.041 1.00 0.00 ATOM 538 O ALA 71 15.560 15.652 17.937 1.00 0.00 ATOM 539 C ALA 71 15.411 14.994 18.978 1.00 0.00 ATOM 540 N GLN 72 14.292 14.352 19.309 1.00 0.00 ATOM 541 CA GLN 72 13.122 14.288 18.409 1.00 0.00 ATOM 542 CB GLN 72 12.051 13.360 18.987 1.00 0.00 ATOM 543 CG GLN 72 12.426 11.888 18.968 1.00 0.00 ATOM 544 CD GLN 72 11.393 11.019 19.660 1.00 0.00 ATOM 545 OE1 GLN 72 10.428 11.521 20.243 1.00 0.00 ATOM 546 NE2 GLN 72 11.592 9.707 19.602 1.00 0.00 ATOM 547 O GLN 72 12.399 16.095 17.015 1.00 0.00 ATOM 548 C GLN 72 12.520 15.677 18.166 1.00 0.00 ATOM 549 N ILE 73 12.398 16.448 19.245 1.00 0.00 ATOM 550 CA ILE 73 11.895 17.837 19.182 1.00 0.00 ATOM 551 CB ILE 73 11.713 18.449 20.581 1.00 0.00 ATOM 552 CG1 ILE 73 10.585 17.759 21.352 1.00 0.00 ATOM 553 CG2 ILE 73 11.481 19.979 20.558 1.00 0.00 ATOM 554 CD1 ILE 73 9.195 17.845 20.691 1.00 0.00 ATOM 555 O ILE 73 12.363 19.365 17.400 1.00 0.00 ATOM 556 C ILE 73 12.814 18.688 18.311 1.00 0.00 ATOM 557 N ILE 74 14.114 18.581 18.541 1.00 0.00 ATOM 558 CA ILE 74 15.093 19.321 17.720 1.00 0.00 ATOM 559 CB ILE 74 16.539 18.990 18.129 1.00 0.00 ATOM 560 CG1 ILE 74 16.830 19.516 19.538 1.00 0.00 ATOM 561 CG2 ILE 74 17.522 19.572 17.127 1.00 0.00 ATOM 562 CD1 ILE 74 18.027 18.869 20.196 1.00 0.00 ATOM 563 O ILE 74 14.732 19.896 15.459 1.00 0.00 ATOM 564 C ILE 74 14.864 18.978 16.251 1.00 0.00 ATOM 565 N GLN 75 14.916 17.688 15.953 1.00 0.00 ATOM 566 CA GLN 75 14.748 17.185 14.574 1.00 0.00 ATOM 567 CB GLN 75 14.722 15.654 14.561 1.00 0.00 ATOM 568 CG GLN 75 16.072 15.007 14.817 1.00 0.00 ATOM 569 CD GLN 75 15.989 13.493 14.861 1.00 0.00 ATOM 570 OE1 GLN 75 14.907 12.912 14.732 1.00 0.00 ATOM 571 NE2 GLN 75 17.132 12.843 15.047 1.00 0.00 ATOM 572 O GLN 75 13.566 18.460 12.941 1.00 0.00 ATOM 573 C GLN 75 13.467 17.711 13.903 1.00 0.00 ATOM 574 N ALA 76 12.417 17.701 14.722 1.00 0.00 ATOM 575 CA ALA 76 11.116 18.257 14.321 1.00 0.00 ATOM 576 CB ALA 76 10.026 17.907 15.321 1.00 0.00 ATOM 577 O ALA 76 10.172 20.334 13.617 1.00 0.00 ATOM 578 C ALA 76 11.103 19.777 14.168 1.00 0.00 ATOM 579 N SER 77 11.991 20.470 14.867 1.00 0.00 ATOM 580 CA SER 77 12.088 21.940 14.745 1.00 0.00 ATOM 581 CB SER 77 13.113 22.479 15.724 1.00 0.00 ATOM 582 OG SER 77 12.759 22.217 17.055 1.00 0.00 ATOM 583 O SER 77 13.120 21.558 12.596 1.00 0.00 ATOM 584 C SER 77 12.448 22.308 13.304 1.00 0.00 ATOM 585 N GLY 78 12.026 23.507 12.952 1.00 0.00 ATOM 586 CA GLY 78 12.075 24.034 11.591 1.00 0.00 ATOM 587 O GLY 78 14.404 24.470 11.981 1.00 0.00 ATOM 588 C GLY 78 13.414 24.676 11.280 1.00 0.00 ATOM 589 N GLU 79 13.323 25.555 10.299 1.00 0.00 ATOM 590 CA GLU 79 14.431 26.416 9.838 1.00 0.00 ATOM 591 CB GLU 79 13.829 27.553 9.006 1.00 0.00 ATOM 592 CG GLU 79 12.610 27.239 8.146 1.00 0.00 ATOM 593 CD GLU 79 12.038 28.477 7.443 1.00 0.00 ATOM 594 OE1 GLU 79 12.796 29.388 7.062 1.00 0.00 ATOM 595 OE2 GLU 79 10.818 28.514 7.243 1.00 0.00 ATOM 596 O GLU 79 16.279 27.212 11.187 1.00 0.00 ATOM 597 C GLU 79 15.059 27.159 11.017 1.00 0.00 ATOM 598 N ARG 80 14.168 27.809 11.745 1.00 0.00 ATOM 599 CA ARG 80 14.536 28.691 12.834 1.00 0.00 ATOM 600 CB ARG 80 13.923 30.076 12.682 1.00 0.00 ATOM 601 CG ARG 80 14.405 30.860 11.472 1.00 0.00 ATOM 602 CD ARG 80 13.728 32.168 11.280 1.00 0.00 ATOM 603 NE ARG 80 14.192 32.924 10.129 1.00 0.00 ATOM 604 CZ ARG 80 13.784 34.170 9.817 1.00 0.00 ATOM 605 NH1 ARG 80 12.879 34.788 10.542 1.00 0.00 ATOM 606 NH2 ARG 80 14.302 34.746 8.746 1.00 0.00 ATOM 607 O ARG 80 13.007 27.641 14.385 1.00 0.00 ATOM 608 C ARG 80 14.157 27.993 14.135 1.00 0.00 ATOM 609 N VAL 81 15.207 27.686 14.876 1.00 0.00 ATOM 610 CA VAL 81 15.068 26.938 16.127 1.00 0.00 ATOM 611 CB VAL 81 15.987 25.702 16.151 1.00 0.00 ATOM 612 CG1 VAL 81 15.751 24.888 17.415 1.00 0.00 ATOM 613 CG2 VAL 81 15.759 24.844 14.916 1.00 0.00 ATOM 614 O VAL 81 16.495 28.403 17.385 1.00 0.00 ATOM 615 C VAL 81 15.396 27.871 17.295 1.00 0.00 ATOM 616 N ASN 82 14.355 28.190 18.045 1.00 0.00 ATOM 617 CA ASN 82 14.503 29.033 19.243 1.00 0.00 ATOM 618 CB ASN 82 13.298 29.934 19.441 1.00 0.00 ATOM 619 CG ASN 82 13.440 30.891 20.592 1.00 0.00 ATOM 620 ND2 ASN 82 12.602 31.896 20.596 1.00 0.00 ATOM 621 OD1 ASN 82 14.248 30.682 21.503 1.00 0.00 ATOM 622 O ASN 82 13.826 27.464 20.926 1.00 0.00 ATOM 623 C ASN 82 14.735 28.155 20.465 1.00 0.00 ATOM 624 N LEU 83 15.985 28.158 20.915 1.00 0.00 ATOM 625 CA LEU 83 16.376 27.371 22.087 1.00 0.00 ATOM 626 CB LEU 83 17.667 26.593 21.828 1.00 0.00 ATOM 627 CG LEU 83 17.629 25.681 20.600 1.00 0.00 ATOM 628 CD1 LEU 83 18.881 24.813 20.522 1.00 0.00 ATOM 629 CD2 LEU 83 16.441 24.739 20.681 1.00 0.00 ATOM 630 O LEU 83 17.182 29.365 23.173 1.00 0.00 ATOM 631 C LEU 83 16.604 28.284 23.285 1.00 0.00 ATOM 632 N THR 84 16.114 27.795 24.406 1.00 0.00 ATOM 633 CA THR 84 16.423 28.398 25.715 1.00 0.00 ATOM 634 CB THR 84 15.158 28.546 26.581 1.00 0.00 ATOM 635 CG2 THR 84 15.507 29.140 27.937 1.00 0.00 ATOM 636 OG1 THR 84 14.219 29.401 25.916 1.00 0.00 ATOM 637 O THR 84 17.186 26.301 26.599 1.00 0.00 ATOM 638 C THR 84 17.454 27.481 26.367 1.00 0.00 ATOM 639 N ILE 85 18.573 28.084 26.686 1.00 0.00 ATOM 640 CA ILE 85 19.664 27.367 27.368 1.00 0.00 ATOM 641 CB ILE 85 20.915 27.238 26.488 1.00 0.00 ATOM 642 CG1 ILE 85 21.432 28.628 26.096 1.00 0.00 ATOM 643 CG2 ILE 85 20.607 26.335 25.290 1.00 0.00 ATOM 644 CD1 ILE 85 22.882 28.680 25.626 1.00 0.00 ATOM 645 O ILE 85 19.750 29.260 28.864 1.00 0.00 ATOM 646 C ILE 85 19.992 28.070 28.677 1.00 0.00 ATOM 647 N ALA 86 20.494 27.272 29.598 1.00 0.00 ATOM 648 CA ALA 86 20.902 27.766 30.907 1.00 0.00 ATOM 649 CB ALA 86 19.953 27.186 31.948 1.00 0.00 ATOM 650 O ALA 86 22.705 26.179 31.091 1.00 0.00 ATOM 651 C ALA 86 22.343 27.359 31.169 1.00 0.00 ATOM 652 N ARG 87 23.131 28.401 31.377 1.00 0.00 ATOM 653 CA ARG 87 24.561 28.264 31.688 1.00 0.00 ATOM 654 CB ARG 87 25.381 28.603 30.437 1.00 0.00 ATOM 655 CG ARG 87 25.298 30.052 29.985 1.00 0.00 ATOM 656 CD ARG 87 26.128 30.182 28.715 1.00 0.00 ATOM 657 NE ARG 87 26.076 31.591 28.302 1.00 0.00 ATOM 658 CZ ARG 87 26.505 32.040 27.132 1.00 0.00 ATOM 659 NH1 ARG 87 27.037 31.249 26.243 1.00 0.00 ATOM 660 NH2 ARG 87 26.463 33.309 26.809 1.00 0.00 ATOM 661 O ARG 87 24.127 30.006 33.274 1.00 0.00 ATOM 662 C ARG 87 24.929 29.157 32.886 1.00 0.00 ATOM 663 N PRO 88 26.099 28.950 33.497 1.00 0.00 ATOM 664 CA PRO 88 26.607 29.823 34.565 1.00 0.00 ATOM 665 CB PRO 88 28.038 29.366 34.827 1.00 0.00 ATOM 666 CG PRO 88 28.001 27.906 34.429 1.00 0.00 ATOM 667 CD PRO 88 27.041 27.852 33.249 1.00 0.00 ATOM 668 O PRO 88 26.624 31.520 32.832 1.00 0.00 ATOM 669 C PRO 88 26.655 31.252 34.033 1.00 0.00 ATOM 670 N GLY 89 26.753 32.144 35.001 1.00 0.00 ATOM 671 CA GLY 89 26.770 33.604 34.809 1.00 0.00 ATOM 672 O GLY 89 29.030 33.397 34.050 1.00 0.00 ATOM 673 C GLY 89 27.959 33.985 33.949 1.00 0.00 ATOM 674 N LYS 90 27.738 34.943 33.057 1.00 0.00 ATOM 675 CA LYS 90 28.827 35.433 32.186 1.00 0.00 ATOM 676 CB LYS 90 28.337 36.592 31.316 1.00 0.00 ATOM 677 CG LYS 90 29.372 37.122 30.333 1.00 0.00 ATOM 678 CD LYS 90 28.794 38.230 29.465 1.00 0.00 ATOM 679 CE LYS 90 29.833 38.772 28.494 1.00 0.00 ATOM 680 NZ LYS 90 29.290 39.875 27.657 1.00 0.00 ATOM 681 O LYS 90 29.715 36.398 34.165 1.00 0.00 ATOM 682 C LYS 90 29.996 35.847 33.106 1.00 0.00 ATOM 683 N PRO 91 31.257 35.579 32.757 1.00 0.00 ATOM 684 CA PRO 91 32.426 35.993 33.576 1.00 0.00 ATOM 685 CB PRO 91 33.616 35.783 32.657 1.00 0.00 ATOM 686 CG PRO 91 33.179 34.551 31.869 1.00 0.00 ATOM 687 CD PRO 91 31.698 34.798 31.598 1.00 0.00 ATOM 688 O PRO 91 32.492 37.766 35.173 1.00 0.00 ATOM 689 C PRO 91 32.323 37.463 34.004 1.00 0.00 ATOM 690 N GLU 92 31.791 38.301 33.102 1.00 0.00 ATOM 691 CA GLU 92 31.458 39.701 33.420 1.00 0.00 ATOM 692 CB GLU 92 31.020 40.446 32.157 1.00 0.00 ATOM 693 CG GLU 92 30.707 41.920 32.374 1.00 0.00 ATOM 694 CD GLU 92 30.324 42.593 31.086 1.00 0.00 ATOM 695 OE1 GLU 92 30.316 41.934 30.073 1.00 0.00 ATOM 696 OE2 GLU 92 29.932 43.736 31.129 1.00 0.00 ATOM 697 O GLU 92 30.466 40.592 35.438 1.00 0.00 ATOM 698 C GLU 92 30.358 39.830 34.489 1.00 0.00 ATOM 699 N ILE 93 29.279 39.088 34.340 1.00 0.00 ATOM 700 CA ILE 93 28.229 39.018 35.380 1.00 0.00 ATOM 701 CB ILE 93 27.071 38.115 34.891 1.00 0.00 ATOM 702 CG1 ILE 93 26.360 38.751 33.690 1.00 0.00 ATOM 703 CG2 ILE 93 26.051 37.835 36.011 1.00 0.00 ATOM 704 CD1 ILE 93 25.342 37.838 32.991 1.00 0.00 ATOM 705 O ILE 93 28.288 38.962 37.790 1.00 0.00 ATOM 706 C ILE 93 28.790 38.551 36.741 1.00 0.00 ATOM 707 N GLU 94 29.552 37.463 36.693 1.00 0.00 ATOM 708 CA GLU 94 30.103 36.806 37.894 1.00 0.00 ATOM 709 CB GLU 94 30.769 35.479 37.522 1.00 0.00 ATOM 710 CG GLU 94 29.800 34.385 37.100 1.00 0.00 ATOM 711 CD GLU 94 30.531 33.162 36.620 1.00 0.00 ATOM 712 OE1 GLU 94 31.736 33.203 36.551 1.00 0.00 ATOM 713 OE2 GLU 94 29.896 32.152 36.429 1.00 0.00 ATOM 714 O GLU 94 31.090 37.661 39.903 1.00 0.00 ATOM 715 C GLU 94 31.121 37.659 38.673 1.00 0.00 ATOM 716 N LEU 95 32.060 38.220 37.922 1.00 0.00 ATOM 717 CA LEU 95 32.968 39.262 38.451 1.00 0.00 ATOM 718 CB LEU 95 33.959 39.700 37.366 1.00 0.00 ATOM 719 CG LEU 95 34.973 38.633 36.939 1.00 0.00 ATOM 720 CD1 LEU 95 35.807 39.141 35.770 1.00 0.00 ATOM 721 CD2 LEU 95 35.864 38.273 38.119 1.00 0.00 ATOM 722 O LEU 95 30.915 40.429 38.848 1.00 0.00 ATOM 723 C LEU 95 32.155 40.462 38.968 1.00 0.00 TER END